Publication: Theoretical and computational investigations on thermodynamic properties, effective site diameters, and molecular free volume of carbon disulï¬de ï¬uid
All || By Area || By Year| Title | Theoretical and computational investigations on thermodynamic properties, effective site diameters, and molecular free volume of carbon disulï¬de ï¬uid | Authors/Editors* | Afshin Eskandari Nasrabad, Rozita Laghaei |
|---|---|
| Where published* | The Journal of Chemical Physics |
| How published* | Journal |
| Year* | 2006 |
| Volume | 125 |
| Number | |
| Pages | 154505 |
| Publisher | AIP |
| Keywords | |
| Link | |
| Abstract |
A newly proposed theory R. Laghaei et al., J. Chem. Phys. 124, 154502 2006 was extended to polyatomics and applied to compute the density and temperature dependence of the effective site diameters of carbon disulï¬de ï¬uids. The generic van der Waals GvdW theory was also extended to polyatomics in order to calculate the GvdW parameters and the molecular free volume using the effective site diameters as the repulsion-attraction separation distance. A three-site Lennard-Jones potential available in the literature was slightly modiï¬ed and used in Monte Carlo simulations to obtain the functions appearing in the effective site diameter and GvdW expressions. The interaction potential was examined to reproduce the ï¬uid phase thermodynamic properties using Gibbs ensemble Monte Carlo simulations and also the equation of state in the liquid phase using NVT Monte Carlo NVT-MC simulations. Comparison between the simulation results and experimental data shows excellent agreement for the densities of the coexisting phases, the vapor pressure, properties of the predicted critical point, and the equation of state. NVT-MC simulations were performed over a wide range of densities and temperatures in sub- and supercritical regions to compute the effective site diameters, the GvdW parameters, and the molecular free volume. The molecular structure in terms of the site-site pair correlation functions, the density dependence of the effective site diameters, and the density and temperature dependence of the GvdW parameters and molecular free volume were studied and discussed. The GvdW parameters were ï¬tted to empirical expressions as a function of density and temperature. The computed molecular free volume will be used in future investigations to study the transport properties of carbon disulï¬de. |
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